2-methyl-4,5-dihydroimidazole-1-sulfinic acid

C4H8N2O2S — CID 142943364

IUPAC2-methyl-4,5-dihydroimidazole-1-sulfinic acid
SMILESCC1=NCCN1S(=O)O
InChIInChI=1S/C4H8N2O2S/c1-4-5-2-3-6(4)9(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyYAMYEWYXCIXCNE-UHFFFAOYSA-N
MW148.19 g/mol
LogP-0.14
Rot. Bonds1

About 2-methyl-4,5-dihydroimidazole-1-sulfinic acid

2-methyl-4,5-dihydroimidazole-1-sulfinic acid (PubChem CID 142943364) has the molecular formula C4H8N2O2S and a molecular weight of 148.19 g/mol. Its IUPAC name is 2-methyl-4,5-dihydroimidazole-1-sulfinic acid.

Molecular Properties

Compound Name2-methyl-4,5-dihydroimidazole-1-sulfinic acid
PubChem CID142943364
Molecular FormulaC4H8N2O2S
Molecular Weight148.19 g/mol
Exact Mass148.03
IUPAC Name2-methyl-4,5-dihydroimidazole-1-sulfinic acid
SMILESCC1=NCCN1S(=O)O
InChIInChI=1S/C4H8N2O2S/c1-4-5-2-3-6(4)9(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyYAMYEWYXCIXCNE-UHFFFAOYSA-N
XLogP-0.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-sulfanyl-4,5-dihydroimidazole
CID 20217693
2-Methyl-1-methylperoxysulfanyl-4,5-dihydroimidazole
CID 58914504
2-Methyl-4,5-dihydroimidazole-1-sulfinate
CID 142943363
1,2-Dimethyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 173098378

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dihydroimidazole-1-sulfinic acid?
The IUPAC name of 2-methyl-4,5-dihydroimidazole-1-sulfinic acid (CID 142943364) is 2-methyl-4,5-dihydroimidazole-1-sulfinic acid.
What is the SMILES notation for 2-methyl-4,5-dihydroimidazole-1-sulfinic acid?
The canonical SMILES for 2-methyl-4,5-dihydroimidazole-1-sulfinic acid is CC1=NCCN1S(=O)O.
What is the InChIKey of 2-methyl-4,5-dihydroimidazole-1-sulfinic acid?
The InChIKey is YAMYEWYXCIXCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S/c1-4-5-2-3-6(4)9(7)8/h2-3H2,1H3,(H,7,8).
What are the key properties of 2-methyl-4,5-dihydroimidazole-1-sulfinic acid?
2-methyl-4,5-dihydroimidazole-1-sulfinic acid has a molecular weight of 148.19 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydroimidazole-1-sulfinic acid is sourced from PubChem (CID 142943364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).